[Wien] gfortran compilation and run problems for 19.1

[Mikhail Nestoklon]

Thank you.
LAPW1 seem to work with default 4 threads.
Now run_lapw stops at the next step: 

STOP LAPW0 END
STOP LAPW1 END
STOP LAPW2 - Error. Check file lapw2.error

$ cat lapw2.error
'LAPW2' - can't open unit: 15
'LAPW2' - filename: GaAs.tmp
'LAPW2' - status: scratch form: unformatted In the update information it is mentioned that case.tmp is removed now. However, 
$ cat lapw2.def
...
15,'GaAs.tmp', 'scratch','unformatted',0
...
Sincerely
Mikhail





>Вторник, 25 июня 2019, 12:54 +03:00 от Peter Blaha <pblaha at theochem.tuwien.ac.at>:
>
>Hi,
>
>I can confirm the fix for   inputpars.F.   Of course, according to 
>fortran standards a logical if should have an .eqv. operator (although I 
>never "understood" what that should be good for ...).
>
>Also your second problem I have most likely recently seen myself. I 
>guess it happens only with OMP_NUM_THREAD > 1 (and goes away if you 
>explicitly set OMP_NUM_THREAD to 1).
>
>Together with Pavel Ondracka we have found a fix for the problem. It 
>happens only with OMP_NUM_THREAD >1 (more than one core) and only in 
>cases where the matrix size is that small as compared to the blocksize 
>(128), that the iouter-loop in hamilt.F is executed not by all requested 
>cores, but only one (or a few) and the free core jumps immediately to 
>the "omp single" section (which was introduced to avoid idling of the 
>"last" core).
>
>I attach a patched   hamilt.F  for WIEN2k_19 / release 12.6.19
>
>A patched WIEN2k_19 /release 25.6.19. will be on the web shortly.
>
>Best regards
>
>On 6/24/19 11:45 PM, Mikhail Nestoklon wrote:
>> Dear wien2k community,
>> I am trying to run the new version of the code on a fresh install of 
>> Ubuntu 18.04.2 LTS.
>> It is serial (with OMP) compilation with no libxc, fftw, scalapack, elpa.
>> Since WIEN2k_16 it was more or less Ok to compile the code with gfortran,
>> but with new version there are problems again.
>> 
>> First, the new 19.1 version does not compile with gfortran (7.4.0) with 
>> the error during lapw0 compilation
>>  > inputpars.F:664:8:
>>  >       if(read_vhalf .eq. .true.) then
>>  >        1
>>  > Error: Logicals at (1) must be compared with .eqv. instead of .eq.
>> If I fix the file in accordance with gfortran rules, it compiles.
>> According to gcc, this is the ifort extension not working on "more 
>> standard" implementations.
>> 
>> Second, when the code is compiled, running simple (GaAs) example which 
>> works perfectly
>> at least in WIEN2k 16, 17, 18 gives the error
>> $ init_lapw -b
>> $ run_lapw
>> STOP  LAPW0 END
>> STOP SECLR4 - Error
>> 
>> What possibly may go wrong here? I have no idea how to debug this problem.
>> 
>> Sincerely yours,
>> Mikhail Nestoklon
>> 
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>
>-- 
>
>                                       P.Blaha
>--------------------------------------------------------------------------
>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>Phone:  +43-1-58801-165300 FAX:  +43-1-58801-165982
>Email:  blaha at theochem.tuwien.ac.at WIEN2k:  http://www.wien2k.at
>WWW:  http://www.imc.tuwien.ac.at/TC_Blaha
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-- 
Mikhail Nestoklon
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